3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide

C27H35N3O4S — CID 20930491

IUPAC3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCC(C(C)(C)C)C4)cc1OC
InChIInChI=1S/C27H35N3O4S/c1-27(2,3)17-7-8-18-21(15-17)35-26-24(18)25(32)29-22(30-26)10-11-23(31)28-13-12-16-6-9-19(33-4)20(14-16)34-5/h6,9,14,17H,7-8,10-13,15H2,1-5H3,(H,28,31)(H,29,30,32)
InChIKeyVDOUDCUZUQKZDA-UHFFFAOYSA-N
MW497.66 g/mol
LogP4.44
Rot. Bonds8

About 3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide

3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide (PubChem CID 20930491) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is 3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
PubChem CID20930491
Molecular FormulaC27H35N3O4S
Molecular Weight497.66 g/mol
Exact Mass497.23
IUPAC Name3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCC(C(C)(C)C)C4)cc1OC
InChIInChI=1S/C27H35N3O4S/c1-27(2,3)17-7-8-18-21(15-17)35-26-24(18)25(32)29-22(30-26)10-11-23(31)28-13-12-16-6-9-19(33-4)20(14-16)34-5/h6,9,14,17H,7-8,10-13,15H2,1-5H3,(H,28,31)(H,29,30,32)
InChIKeyVDOUDCUZUQKZDA-UHFFFAOYSA-N
XLogP4.44
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide with MolForge

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanamide
CID 92745986
3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide
CID 20930485
3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(3,4-dimethoxyphenyl)propanamide
CID 50763557
3-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-(3,4-dimethoxyphenyl)propanamide
CID 92746016
3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2,5-dimethoxyphenyl)methyl]propanamide
CID 92719549
3-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 92719503
3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(4-ethylphenyl)methyl]propanamide
CID 92719547
N-(2-acetamidoethyl)-3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 20930521
2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1178164
3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(3-ethylphenyl)propanamide
CID 46287844
N-[2-(4-methoxyphenyl)ethyl]-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 24595396
7-tert-butyl-2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3228501

Frequently Asked Questions

What is the IUPAC name of 3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
The IUPAC name of 3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide (CID 20930491) is 3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide.
What is the SMILES notation for 3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
The canonical SMILES for 3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide is COc1ccc(CCNC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCC(C(C)(C)C)C4)cc1OC.
What is the InChIKey of 3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
The InChIKey is VDOUDCUZUQKZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4S/c1-27(2,3)17-7-8-18-21(15-17)35-26-24(18)25(32)29-22(30-26)10-11-23(31)28-13-12-16-6-9-19(33-4)20(14-16)34-5/h6,9,14,17H,7-8,10-13,15H2,1-5H3,(H,28,31)(H,29,30,32).
What are the key properties of 3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide has a molecular weight of 497.66 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 20930491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).